2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine

C19H19FN6O — CID 53179946

IUPAC2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1nnc2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc21
InChIInChI=1S/C19H19FN6O/c1-25(2)9-10-26-17-8-5-14(12-16(17)22-24-26)19-21-18(27-23-19)11-13-3-6-15(20)7-4-13/h3-8,12H,9-11H2,1-2H3
InChIKeyFJHKGFKHFQLUSQ-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.77
Rot. Bonds6

About 2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine

2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine (PubChem CID 53179946) has the molecular formula C19H19FN6O and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine
PubChem CID53179946
Molecular FormulaC19H19FN6O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1nnc2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc21
InChIInChI=1S/C19H19FN6O/c1-25(2)9-10-26-17-8-5-14(12-16(17)22-24-26)19-21-18(27-23-19)11-13-3-6-15(20)7-4-13/h3-8,12H,9-11H2,1-2H3
InChIKeyFJHKGFKHFQLUSQ-UHFFFAOYSA-N
XLogP2.77
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one
CID 53121468
5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172648
2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine
CID 53179931
5-[(4-fluorophenyl)methyl]-3-(1-propylbenzimidazol-5-yl)-1,2,4-oxadiazole
CID 53030926
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one
CID 50806792
3-(1-cyclopentylbenzotriazol-5-yl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 53095374
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1-propan-2-ylquinoxalin-2-one
CID 53065215
3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 6459156
3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53031728
3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 53095322
5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172638
5-[(4-fluorophenyl)methyl]-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 50769641

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine (CID 53179946) is 2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1nnc2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc21.
What is the InChIKey of 2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is FJHKGFKHFQLUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O/c1-25(2)9-10-26-17-8-5-14(12-16(17)22-24-26)19-21-18(27-23-19)11-13-3-6-15(20)7-4-13/h3-8,12H,9-11H2,1-2H3.
What are the key properties of 2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine?
2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 366.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 53179946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).